Binding of flavones to protein kinase c: a molecular modeling study for college undergraduates

A molecular modeling study was incorporated into the senior‐level Biochemistry Laboratory II course at Georgia Tech, with the hope of broader dissemination to other colleges and universities, as part of an educational “thread.” The molecular modeling experiment was developed to enable students to propose a structural basis for the activity of one of twenty different flavones by investigating the structural features of the flavone docked into Protein Kinase C, a key player in signal transduction. Experiments were conducted and data were analyzed using free software including AutoDock Vina, AutoDock Tools and Python Molecular Viewer. The experiment teaches students many basics of protein structure, builds on what they have learned in organic chemistry about bonding and functional group properties, and challenges them to think critically and creatively about connections between molecular interactions and biological activity. Moreover, students are exposed to real‐world approaches for investigating structure‐function relationships, which lays a great foundation for future careers in science, medicine and pharmaceutical research. Funding for this work was provided by the Division of Undergraduate Education of the National Science Foundation (TUES Grant #1044034; MEP).